(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]propanoic acid

• ChemBase ID: 213529
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N4O6/c1-4-15(2)21(23(32)27-16(3)25(34)35)29-22(31)20(14-17-10-6-5-7-11-17)30-24(33)18-12-8-9-13-19(18)28-26(30)36/h5-13,15-16,20-21H,4,14H2,1-3H3,(H,27,32)(H,28,36)(H,29,31)(H,34,35)/t15?,16-,20-,21-/m0/s1
• InChIKey: WXZHZRKNDDNTEA-TVPJBHJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164269439
• PubChem CID: 16405096

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8906105
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9679761
• LogD (pH = 7.4): 0.36425683
• Log P: 3.5827234
• Molar Refractivity: 132.0617 cm^3
• Polarizability: 50.16394 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds